ethyl 6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate

• ChemBase ID: 788266
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c12c(CN(C2)c2ncc(C(=O)OCC)cc2)cnn1CCO
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C15H18N4O3/c1-2-22-15(21)11-3-4-14(16-7-11)18-9-12-8-17-19(5-6-20)13(12)10-18/h3-4,7-8,20H,2,5-6,9-10H2,1H3
• InChIKey: WJYQIFUIMRODTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate
• Synonyms: ethyl 6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Polarizability: 30.454851 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.394797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9187731
• LogD (pH = 7.4): 0.95138615
• Log P: 0.9518193
• Molar Refractivity: 93.6575 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -1.93